Tuning electronic structures of the stanene monolayer via defects and transition-metal-embedding: spin–orbit coupling. Issue 41 (10th October 2016)

• Record Type: Journal Article
• Authors: Xiong, Wenqi; Xia, Congxin; Wang, Tianxing; Du, Juan; Peng, Yuting; Zhao, Xu; Jia, Yu
• Is Part Of: Physical chemistry chemical physics. Volume 18:Issue 41(2016)
• Page Start: 28759
• Page End: 28766
• Publication Date: 2016-10-10
• Subjects: Chemistry, Physical and theoretical -- Periodicals; 541.3
• DOI: 10.1039/c6cp04794g
• Languages: English
• ISSNs: 1463-9076

Abstract

Abstract : The magnetic moments of a transition metal embedded into single and double vacancies of stanene nanosheets. Abstract : The electronic structures and magnetism of defect- and transition metal (TM)-embedded stanene monolayers are investigated by using first-principles methods. Single vacancy (SV) and double vacancy (DV) cannot induce magnetism, while embedding a TM can effectively tune the magnetic moments of the stanene monolayer. Moreover, the results show that all 3d TM-embedded stanene monolayers are stable. The TM-embedded SV is easier to form than DV. For TM-embedded SV systems, the Ti-embedded case presents half-metallic properties. However, for TM-embedded DV systems, the Ti-embedded system is a magnetic semiconductor and spin–orbit coupling (SOC) effects remarkably increase its band gap. Interestingly, the SOC interaction induces electronic phase transition from the semiconductor to the half-metal (metal) for Ni (Zn)-embedded DV systems. These results provide a promising route to design stanene-based spintronics devices.